Methyl (8,9,10-trinorborn-5-en-2-yl) ketone

C9H12OCAS 5063-03-6136.19 g/mol

Open in Covalent MOL file
O
AlkeneKetone

Properties

Molecular formula
C9H12O
Molar mass
136.19 g/mol
Exact mass
136.0888 Da
Density
1.009 g/mL (at 20 °C)
Boiling point
84–86 °C (at 18 Torr)
logP
1.79Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
5063-03-6
SMILES
CC(=O)C1CC2C=CC1C2
InChIKey
NIMLCWCLVJRPFY-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O/c1-6(10)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.66 (m, J = 6.8, 5.5 Hz, 1H), 5.66 (m, J = 6.8, 5.5 Hz, 1H), 2.64 (q, J = 7.0 Hz, 1H), 2.46 (quint, J = 7.0 Hz, 1H), 2.26 (sext, J = 7.0 Hz, 1H), 2.17 (s, 3H), 1.81 (t, J = 7.0 Hz, 2H), 1.71 (t, J = 7.0 Hz, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 211.7, 134.1, 134.1, 54.6, 41.6, 39.6, 34.8, 31.6, 25.2.
[M + H]+
[M + H]+ Calcd for C9H13O 137.0961
[M + Na]+
[M + Na]+ Calcd for C9H12NaO 159.0780
[M − H]−
[M − H]− Calcd for C9H11O 135.0815
Elemental analysis
Anal. Calcd for C9H12O: C, 79.37; H, 8.88.

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

12 names
  • 1-Bicyclo[2.2.1]hept-5-en-2-ylethanone
  • Ethanone, 1-bicyclo[2.2.1]hept-5-en-2-yl-
  • Ketone, methyl 5-norbornen-2-yl
  • 5-Acetyl-2-norbornene
  • 6-Acetylbicyclo[2.2.1]hept-2-ene
  • 2-Acetyl-5-norbornene
  • Methyl 5-norbornen-2-yl ketone
  • 2-Acetylbicyclo[2.2.1]hept-5-ene
  • 5-Acetylnorbornene
  • 1-(Bicyclo[2.2.1]hept-5-en-2-yl)ethanone
  • 1-(5-Bicyclo[2.2.1]hept-2-enyl)ethanone
  • 1-[Bicyclo[2.2.1]hept-5-en-2-yl]ethan-1-one

Work with Methyl (8,9,10-trinorborn-5-en-2-yl) ketone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride27063-48-557 % similar 5-Norbornene-2-carboxylic acid120-74-155 % similar Bicyclo(2.2.1)hept-5-ene-2-carboxamide95-17-055 % similar Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate6203-08-355 % similar 1,1-Dimethylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate154970-45-350 % similar 5-Norbornen-2-yl acetate6143-29-946 % similar Bicyclo[2.2.1]hept-5-ene-2-carboxaldehyde5453-80-540 % similar Bicyclo[2.2.1]hept-5-ene-2-carbonitrile95-11-438 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,6-Dimethylanisole1004-66-6 2-Phenyl-1-propanol1123-85-9 Benzenepropanol122-97-4 2,3-Dimethylbenzenemethanol13651-14-4 1-Phenyl-2-propanol14898-87-4 1-Ethyl-4-methoxybenzene1515-95-3 (S)-1-Phenyl-2-propanol1517-68-6 (+)-1-Phenyl-1-propanol1565-74-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook